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Li4Ti2Fe3Ni3O16

High-Entropy Materials HEA

MP-ID: mp-766008 · Space group: Cm (#8)

Basic Information

Formula
Li4Ti2Fe3Ni3O16
MP-ID
mp-766008
Elements
5
Sites
28
Density
4.2615
g/cm³
Volume
281.77
ų
Cell a
5.8699
Å
Cell b
5.8699
Å
Cell c
9.5114
Å
α Angle
89.07
°
β Angle
89.07
°
γ Angle
59.31
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.66 4.7549 100.0 (0,0,0,2)
19.60 4.5298 17.2 (1,1,-2,1)
19.84 4.4755 38.0 (1,0,-1,1)
19.91 4.4602 20.8 (1,1,-2,-1)
19.99 4.4415 40.5 (1,0,-1,-1)
25.37 3.5106 7.0 (1,1,-2,2)
25.62 3.4770 12.0 (1,0,-1,2)
25.85 3.4461 4.9 (1,1,-2,-2)
25.86 3.4452 10.9 (1,0,-1,-2)
32.99 2.7150 8.9 (1,1,-2,3)
33.24 2.6956 15.6 (1,0,-1,3)
33.52 2.6734 14.5 (1,0,-1,-3)
33.56 2.6701 8.6 (1,1,-2,-3)
35.19 2.5501 7.2 (2,2,-4,0)
35.57 2.5237 11.9 (2,0,-2,0)
35.70 2.5152 20.1 (2,1,-3,2)
36.23 2.4794 17.8 (2,1,-3,-2)
36.24 2.4785 17.5 (1,-1,0,2)
36.30 2.4746 15.9 (2,2,-4,1)
36.65 2.4517 13.6 (2,2,-4,-1)
36.76 2.4449 27.1 (2,0,-2,1)
36.93 2.4338 24.2 (2,0,-2,-1)
37.84 2.3774 8.0 (0,0,0,4)
39.80 2.2649 10.7 (2,2,-4,2)
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Energy Properties

Formation Energy/atom
-1.76900
eV/atom
Energy/atom
-6.95988
eV/atom
Energy above Hull
0.2396
eV/atom
Uncorrected Energy
-6.0533
eV/atom
Volume/atom
10.06
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.5972
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.002120
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2649
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5164
J/mol·K
Ω Parameter
0.1910
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.169%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9862
smaller = more stable mixing
VEC
4.643
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.806
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7859
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-766008
Reference Citation

The crystal structure and related material properties of Li4Ti2Fe3Ni3O16 were obtained from the Materials Project database (MP-ID: mp-766008, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li4Ti2Fe3Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86988929
_cell_length_b   5.86988929
_cell_length_c   9.51135940
_cell_angle_alpha   89.07468474
_cell_angle_beta   89.07468474
_cell_angle_gamma   59.30820131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti2Fe3Ni3O16
_chemical_formula_sum   'Li4 Ti2 Fe3 Ni3 O16'
_cell_volume   281.76572380
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.66169400  0.66169400  0.10658000  1.0
  Li  Li1  1  0.99640200  0.99640200  0.00697700  1.0
  Li  Li2  1  0.99748900  0.99748900  0.50400700  1.0
  Li  Li3  1  0.33740700  0.33740700  0.60026700  1.0
  Ti  Ti4  1  0.66897200  0.66897200  0.50448600  1.0
  Ti  Ti5  1  0.32930800  0.32930800  0.00353600  1.0
  Fe  Fe6  1  0.34108500  0.83179900  0.78328700  1.0
  Fe  Fe7  1  0.83179900  0.34108500  0.78328700  1.0
  Fe  Fe8  1  0.17085400  0.17085400  0.28323800  1.0
  Ni  Ni9  1  0.82953300  0.82953300  0.78780000  1.0
  Ni  Ni10  1  0.16716600  0.66056800  0.28679500  1.0
  Ni  Ni11  1  0.66056800  0.16716600  0.28679500  1.0
  O  O12  1  0.33942400  0.84786900  0.40674800  1.0
  O  O13  1  0.52088100  0.52088100  0.65429000  1.0
  O  O14  1  0.67082500  0.67082500  0.89365900  1.0
  O  O15  1  0.99361300  0.99361300  0.69447200  1.0
  O  O16  1  0.99530700  0.99530700  0.19622900  1.0
  O  O17  1  0.84786900  0.33942400  0.40674800  1.0
  O  O18  1  0.52668700  0.96269900  0.65567400  1.0
  O  O19  1  0.96269900  0.52668700  0.65567400  1.0
  O  O20  1  0.16748200  0.16748200  0.90359900  1.0
  O  O21  1  0.83812000  0.83812000  0.40208900  1.0
  O  O22  1  0.03405800  0.47020900  0.15690800  1.0
  O  O23  1  0.47020900  0.03405800  0.15690800  1.0
  O  O24  1  0.33866200  0.33866200  0.38941600  1.0
  O  O25  1  0.16616600  0.66615500  0.90891000  1.0
  O  O26  1  0.47589700  0.47589700  0.16428700  1.0
  O  O27  1  0.66615500  0.16616600  0.90891000  1.0
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